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@deepchem @peng-lab-uiuc @MachineLearning4Chemistry
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  1. Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction

    Python 8 5

  2. The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)

    Python 18 1

  3. Codebase for Evaluating Attribution for Graph Neural Networks.

    Jupyter Notebook 58 15

  4. 🔬 Train an Amino Acid Embeddings (or a dragon?)

    MATLAB 15 1

  5. An Open Source Machine Learning Framework for Everyone

    C++ 165k 86.8k

  6. Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

    Python 3.6k 1.3k

99 contributions in the last year

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May 2022

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